Sample Originator: Ian Cunnighama.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
University of Surreya
University of Southamptonb
C20H16Cl3NO2
InChI=1/C22H21Cl2NO2.Cl2/c23-19-13-14-22(19,24)21(27)25(20(26)16-8-2-1-3-9-16)18-12-6-10-15-7-4-5-11-17(15)18;1-2/h1-3,6,8-10,12,19H,4-5,7,11,13-14H2;
| Controlled Keywords: | metabolism, molecular mimicry, metalloporphyrins |
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| Date Created: | 26 May 2005 |
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| Deposited On: | 17 Feb 2010 16:16 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C20 H16 Cl3 N O2 |
| Crystal morphology | Shard |
| Crystal system | Orthorhombic |
| Space group symbol | Pna2(1) |
| Cell length a | 11.681(19) |
| Cell length b | 19.120(15) |
| Cell length c | 8.296(13) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0540 |
| R Factor (All) | 0.0865 |
| Weighted R Factor (Obs) | 0.1000 |
| Weighted R Factor (All) | 0.1105 |
Citation: Cunnigham, Ian and Coles, Simon J. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1072/)
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